[5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone

C21H21Cl2N3O2 — CID 13277512

IUPAC[5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone
SMILESCc1nn(C)c(OCCCNc2ccccc2)c1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H21Cl2N3O2/c1-14-19(20(27)17-10-9-15(22)13-18(17)23)21(26(2)25-14)28-12-6-11-24-16-7-4-3-5-8-16/h3-5,7-10,13,24H,6,11-12H2,1-2H3
InChIKeyCIPCFISLKCUHIP-UHFFFAOYSA-N
MW418.32 g/mol
LogP5.15
Rot. Bonds8

About [5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone

[5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone (PubChem CID 13277512) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is [5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone
PubChem CID13277512
Molecular FormulaC21H21Cl2N3O2
Molecular Weight418.32 g/mol
Exact Mass417.10
IUPAC Name[5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone
SMILESCc1nn(C)c(OCCCNc2ccccc2)c1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H21Cl2N3O2/c1-14-19(20(27)17-10-9-15(22)13-18(17)23)21(26(2)25-14)28-12-6-11-24-16-7-4-3-5-8-16/h3-5,7-10,13,24H,6,11-12H2,1-2H3
InChIKeyCIPCFISLKCUHIP-UHFFFAOYSA-N
XLogP5.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2,4-dichlorophenyl)-[1,3-dimethyl-5-[2-(N-prop-2-enylanilino)ethoxy]pyrazol-4-yl]methanone
CID 13361381
bis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate
CID 13002616
1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone
CID 13252392
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate
CID 12912156
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate
CID 12912181
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate
CID 12912178
[4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate
CID 12912180
(2,4-dichlorophenyl)-[1,3-dimethyl-5-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone
CID 54418109
[5-[(2,4-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54182814
(benzhydrylideneamino) 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone
CID 174716259
4-chloro-1-[4-(4-chloro-2-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one
CID 12880057
[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 175362188

Frequently Asked Questions

What is the IUPAC name of [5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone?
The IUPAC name of [5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone (CID 13277512) is [5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone.
What is the SMILES notation for [5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone?
The canonical SMILES for [5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone is Cc1nn(C)c(OCCCNc2ccccc2)c1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone?
The InChIKey is CIPCFISLKCUHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c1-14-19(20(27)17-10-9-15(22)13-18(17)23)21(26(2)25-14)28-12-6-11-24-16-7-4-3-5-8-16/h3-5,7-10,13,24H,6,11-12H2,1-2H3.
What are the key properties of [5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone?
[5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone has a molecular weight of 418.32 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone is sourced from PubChem (CID 13277512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).